2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

C16H15BrF2N2O2S — CID 126686732

IUPAC2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(F)(F)COc1nccc2c1C(=O)N(Cc1ccc(Br)s1)C2
InChIInChI=1S/C16H15BrF2N2O2S/c1-2-16(18,19)9-23-14-13-10(5-6-20-14)7-21(15(13)22)8-11-3-4-12(17)24-11/h3-6H,2,7-9H2,1H3
InChIKeyJPGFNOIZLGYMNE-UHFFFAOYSA-N
MW417.28 g/mol
LogP4.49
Rot. Bonds6

About 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one

2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (PubChem CID 126686732) has the molecular formula C16H15BrF2N2O2S and a molecular weight of 417.28 g/mol. Its IUPAC name is 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.

Molecular Properties

Compound Name2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
PubChem CID126686732
Molecular FormulaC16H15BrF2N2O2S
Molecular Weight417.28 g/mol
Exact Mass416.00
IUPAC Name2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one
SMILESCCC(F)(F)COc1nccc2c1C(=O)N(Cc1ccc(Br)s1)C2
InChIInChI=1S/C16H15BrF2N2O2S/c1-2-16(18,19)9-23-14-13-10(5-6-20-14)7-21(15(13)22)8-11-3-4-12(17)24-11/h3-6H,2,7-9H2,1H3
InChIKeyJPGFNOIZLGYMNE-UHFFFAOYSA-N
XLogP4.49
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.28
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The IUPAC name of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one (CID 126686732) is 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one.
What is the SMILES notation for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The canonical SMILES for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is CCC(F)(F)COc1nccc2c1C(=O)N(Cc1ccc(Br)s1)C2.
What is the InChIKey of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
The InChIKey is JPGFNOIZLGYMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrF2N2O2S/c1-2-16(18,19)9-23-14-13-10(5-6-20-14)7-21(15(13)22)8-11-3-4-12(17)24-11/h3-6H,2,7-9H2,1H3.
What are the key properties of 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one?
2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one has a molecular weight of 417.28 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromothiophen-2-yl)methyl]-4-(2,2-difluorobutoxy)-1H-pyrrolo[3,4-c]pyridin-3-one is sourced from PubChem (CID 126686732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).